Information card for entry 4079673

Structure parameters

• Formula: C29 H32 Ti2
• Calculated formula: C29 H32 Ti2
• SMILES: [Ti]123456789%10(C%11([CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%11)[c]12[cH]3[Ti]456%11%12%13%14%151([cH]2[cH]4[cH]35)C1[CH]6=[CH]%11[CH]%12=[CH]%13[CH]%14=[CH]%151)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C
• Title of publication: Mono- and Dilithiation of [(η7-C7H7)Ti(η5-C5Me5)] (Pentamethyltroticene) for the Synthesis of Troticenyl Monophosphanes and [2]Troticenophanes with C‒P and C‒Si Bridges
• Authors of publication: Tagne Kuate, Alain C.; Mohapatra, Swagat K.; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8544
• a: 11.1827 ± 0.0002 Å
• b: 14.1389 ± 0.0002 Å
• c: 14.6759 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2320.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No